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CAS 10282-30-1 4-(1-Pyrrolidinyl)benzonitrile molecular structure lightbox
CAS RN: 10282-30-1

4-(1-Pyrrolidinyl)benzonitrile

  • Product code: SSC-004162
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 10g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 10282-30-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥97% 0 Out of Stock Shenzhen Inquiry

10282-30-1 / 4-pyrrolidin-1-ylbenzonitrile

4-(1-pyrrolidinyl)benzonitrile | DTXSID20406904 | RefChem:286749

Standard CAS: 10282-30-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10282-30-1
Multi CAS
Yes
Molecular Formula
C11H12N2
Molecular Weight
172.230000
Exact Mass
172.100048
SMILES
C1CCN(C1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C11H12N2/c12-9-10-3-5-11(6-4-10)13-7-1-2-8-13/h3-6H,1-2,7-8H2
InChIKey
ZNMSYUCZLWETII-UHFFFAOYSA-N
Synonyms
4-(1-pyrrolidinyl)benzonitrile DTXSID20406904 RefChem:286749 DTXCID30357756 833-985-8

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
52.6
TPSA
27.03

LogP / Solubility

WLOGP
2.16
MLOGP
1.9
XLogP3
3.3
Consensus LogP
2.45
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301+H311+H331 (50%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (50%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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